6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-phenylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;phenylboronic acid

C56H46BBrCl2N6O2 — CID 159741419

IUPAC6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-phenylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;phenylboronic acid
SMILESNc1cccc(Cn2c(-c3ccc(-c4ccccc4)cc3)ccc2-c2ccccc2Cl)n1.Nc1cccc(Cn2c(-c3ccc(Br)cc3)ccc2-c2ccccc2Cl)n1.OB(O)c1ccccc1
InChIInChI=1S/C28H22ClN3.C22H17BrClN3.C6H7BO2/c29-25-11-5-4-10-24(25)27-18-17-26(32(27)19-23-9-6-12-28(30)31-23)22-15-13-21(14-16-22)20-7-2-1-3-8-20;23-16-10-8-15(9-11-16)20-12-13-21(18-5-1-2-6-19(18)24)27(20)14-17-4-3-7-22(25)26-17;8-7(9)6-4-2-1-3-5-6/h1-18H,19H2,(H2,30,31);1-13H,14H2,(H2,25,26);1-5,8-9H
InChIKeyNCMSJVADMVPNEM-UHFFFAOYSA-N
MW996.65 g/mol
LogP12.80
Rot. Bonds10

About 6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-phenylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;phenylboronic acid

6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-phenylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;phenylboronic acid (PubChem CID 159741419) has the molecular formula C56H46BBrCl2N6O2 and a molecular weight of 996.65 g/mol. Its IUPAC name is 6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-phenylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;phenylboronic acid.

Molecular Properties

Compound Name6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-phenylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;phenylboronic acid
PubChem CID159741419
Molecular FormulaC56H46BBrCl2N6O2
Molecular Weight996.65 g/mol
Exact Mass994.23
IUPAC Name6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-phenylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;phenylboronic acid
SMILESNc1cccc(Cn2c(-c3ccc(-c4ccccc4)cc3)ccc2-c2ccccc2Cl)n1.Nc1cccc(Cn2c(-c3ccc(Br)cc3)ccc2-c2ccccc2Cl)n1.OB(O)c1ccccc1
InChIInChI=1S/C28H22ClN3.C22H17BrClN3.C6H7BO2/c29-25-11-5-4-10-24(25)27-18-17-26(32(27)19-23-9-6-12-28(30)31-23)22-15-13-21(14-16-22)20-7-2-1-3-8-20;23-16-10-8-15(9-11-16)20-12-13-21(18-5-1-2-6-19(18)24)27(20)14-17-4-3-7-22(25)26-17;8-7(9)6-4-2-1-3-5-6/h1-18H,19H2,(H2,30,31);1-13H,14H2,(H2,25,26);1-5,8-9H
InChIKeyNCMSJVADMVPNEM-UHFFFAOYSA-N
XLogP12.80
TPSA128.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.65
LogP ≤ 512.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-phenylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;phenylboronic acid with MolForge

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Related Compounds

6-[[2-(4-Bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine
CID 11619032
3-Bromo-5-(4-carbazol-9-ylphenyl)pyridin-2-amine;3-bromo-5-chloropyridin-2-amine;(4-carbazol-9-ylphenyl)boronic acid
CID 158547732
6-[[2-(4-Bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-ylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;pyridin-3-ylboronic acid
CID 159466408
Bis(6-[[2-(2-chlorophenyl)-5-(4-methylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine);hydrochloride
CID 159524619
6-[[2-(4-Bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-ylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;pyrimidin-5-ylboronic acid
CID 160150569

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-phenylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;phenylboronic acid?
The IUPAC name of 6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-phenylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;phenylboronic acid (CID 159741419) is 6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-phenylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;phenylboronic acid.
What is the SMILES notation for 6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-phenylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;phenylboronic acid?
The canonical SMILES for 6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-phenylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;phenylboronic acid is Nc1cccc(Cn2c(-c3ccc(-c4ccccc4)cc3)ccc2-c2ccccc2Cl)n1.Nc1cccc(Cn2c(-c3ccc(Br)cc3)ccc2-c2ccccc2Cl)n1.OB(O)c1ccccc1.
What is the InChIKey of 6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-phenylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;phenylboronic acid?
The InChIKey is NCMSJVADMVPNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3.C22H17BrClN3.C6H7BO2/c29-25-11-5-4-10-24(25)27-18-17-26(32(27)19-23-9-6-12-28(30)31-23)22-15-13-21(14-16-22)20-7-2-1-3-8-20;23-16-10-8-15(9-11-16)20-12-13-21(18-5-1-2-6-19(18)24)27(20)14-17-4-3-7-22(25)26-17;8-7(9)6-4-2-1-3-5-6/h1-18H,19H2,(H2,30,31);1-13H,14H2,(H2,25,26);1-5,8-9H.
What are the key properties of 6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-phenylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;phenylboronic acid?
6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-phenylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;phenylboronic acid has a molecular weight of 996.65 g/mol, XLogP of 12.80, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-phenylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;phenylboronic acid is sourced from PubChem (CID 159741419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).